Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity

1992 ◽  
Vol 44 (S26) ◽  
pp. 751-760 ◽  
Author(s):  
Fernando Mendizabal ◽  
Renato R. Contreras ◽  
Arie J. Aizman
Keyword(s):  
External Field ◽  
Molecular Orbital ◽  
Chemical Reactivity ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Field Effects ◽  
Theory Of Chemical Reactivity

Perspectives on the Role of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) in the Study of Chemical Reactivity: An Updated Review

2020 ◽  
Vol 24 (3) ◽  
pp. 314-331 ◽  
Author(s):  
Letícia S. Braga ◽  
Daniel H. S. Leal ◽  
Kamil Kuca ◽  
Teodorico C. Ramalho
Keyword(s):  
Molecular Orbital ◽  
Chemical Reactions ◽  
Chemical Reactivity ◽  
Molecular Orbitals ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Molecular orbitals are critical in the rationalization of several chemical reactions. Thus, the frontier molecular orbital theory, proposed by Fukui's group, postulated the importance of the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) for chemical reactions. It should be kept in mind, however, that there are limitations of this theory and new perspectives about the chemical reactivity have recently been arisen based on composition and location of other frontier molecular orbitals. In this review, we have reported the development and the most recent applications of the Frontier Effective-for-Reaction Molecular Orbital (FERMO) concept, which describes the breaking and formation of new chemical bonds and can in turn, provide important clues that modulate chemical reactivity of atoms and molecules.

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

2013 ◽  
Vol 15 (34) ◽  
pp. 14465 ◽  
Author(s):  
Vincent Tognetti ◽  
Christophe Morell ◽  
Paul W. Ayers ◽  
Laurent Joubert ◽  
Henry Chermette
Keyword(s):  
Molecular Orbital ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Dual Descriptor
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